GENERAL INFO

Title: 000228893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10F3NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -738.584419101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4832 1.3165 0.0168 3.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3087 -66.3766 -70.3253 -1.7116 7.2936 2.0608

JOB |

Energies

Energy Value Units
SCF Done: -738.584400712 Eh
Zero-point correction 0.164702 Eh
Thermal correction to Energy 0.178154 Eh
Thermal correction to Enthalpy 0.179099 Eh
Thermal correction to Gibbs Free Energy 0.122228 Eh
Sum of electronic and zero-point Energies -738.419699 Eh
Sum of electronic and thermal Energies -738.406246 Eh
Sum of electronic and thermal Enthalpies -738.405302 Eh
Sum of electronic and thermal Free Energies -738.462172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4997 -1.2669 -0.1195 3.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9456 -67.0128 -69.6445 2.7360 -6.8742 2.4751

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